SURFACE MECHANISM FOR STEAM REFORMING AND PARTIAL OXIDATION **** OF METHANE AND HEXADECANE OVER RHODIUM *********************************************************************** **** * **** SR/CPO CH4/C16H34 ON RH - SURFACE MECHANISM * **** * **** Version 1.0, March 2008 * **** L. Maier, O. Deutschmann * **** KIT (Karlsruhe Institute of Technology) * **** Contact: mail@detchem.com (O. Deutschmann) * **** * **** References: * **** J. Thormann, L. Maier, P. Pfeifer, U. Kunz, K. Schubert, * **** O. Deutschmann.International J. Hydrogen Energy * **** 34 (2009), 5108-5120 * **** www.detchem.com/mechanisms * **** * **** Kinetic data: * **** k = A * T**b * exp (-Ea/RT) A b Ea * **** (cm,mol,s) - kJ/mol * **** * **** STICK: A in next reaction is initial sticking coefficient * **** * **** * **** (DETCHEM format) * **** * *********************************************************************** STICK H2 +_Rh_ +_Rh_ >H_Rh +H_Rh 0.010E-00 0.0 0.0 H_Rh +H_Rh >_Rh_ +_Rh_ +H2 3.000E+21 0.0 77.8 ****** STICK O2 +_Rh_ +_Rh_ >O_Rh +O_Rh 0.010E-00 0.0 0.0 O_Rh +O_Rh >_Rh_ +_Rh_ +O2 1.300E+22 0.0 355.2 ****** STICK CH4 +_Rh_ >CH4_Rh 8.000E-03 0.0 0.0 CH4_Rh >CH4 +_Rh_ 2.000E+14 0.0 25.1 ****** STICK H2O +_Rh_ >H2O_Rh 1.000E-01 0.0 0.0 H2O_Rh >H2O +_Rh_ 6.000E+13 0.0 45.0 ****** STICK CO2 +_Rh_ >CO2_Rh 1.000E-05 0.0 0.0 CO2_Rh >CO2 +_Rh_ 3.000E+08 0.0 21.7 ****** STICK CO +_Rh_ >CO_Rh 5.000E-01 0.0 0.0 CO_Rh >CO +_Rh_ 1.000E+13 0.0 133.4 $CO_Rh 0.0 0.0 50.0 *********************************************************************** H_Rh +O_Rh >OH_Rh +_Rh_ 5.000E+22 0.0 83.7 OH_Rh +_Rh_ >H_Rh +O_Rh 3.000E+20 0.0 37.7 ****** H_Rh +OH_Rh >H2O_Rh +_Rh_ 3.000E+20 0.0 33.5 H2O_Rh +_Rh_ >H_Rh +OH_Rh 5.000E+22 0.0 106.4 ****** OH_Rh +OH_Rh >H2O_Rh +O_Rh 3.000E+21 0.0 100.8 H2O_Rh +O_Rh >OH_Rh +OH_Rh 3.000E+21 0.0 171.8 *********************************************************************** C_Rh +O_Rh >CO_Rh +_Rh_ 5.000E+23 0.0 97.9 CO_Rh +_Rh_ >C_Rh +O_Rh 3.700E+21 0.0 169.0 $CO_Rh 0.0 0.0 50.0 ****** *** CO_Rh +O_Rh >CO2_Rh +_Rh_ 1.000E+19 0.0 121.6 $CO_Rh 0.0 0.0 50.0 CO2_Rh +_Rh_ >CO_Rh +O_Rh 5.000E+21 0.0 115.3 *********************************************************************** CO_Rh +H_Rh >HCO_Rh +_Rh_ 5.000E+19 0.0 108.9 HCO_Rh +_Rh_ >CO_Rh +H_Rh 3.700E+21 0.0 0.0 $CO_Rh 0.0 0.0 -50.0 ****** *** HCO_Rh +_Rh_ >CH_Rh +O_Rh 8.000E+23 0.0 59.5 CH_Rh +O_Rh >HCO_Rh +_Rh_ 3.700E+21 0.0 167.5 *********************************************************************** CH4_Rh +_Rh_ >CH3_Rh +H_Rh 5.500E+20 0.0 61.0 CH3_Rh +H_Rh >CH4_Rh +_Rh_ 3.700E+21 0.0 51.0 ****** CH3_Rh +_Rh_ >CH2_Rh +H_Rh 3.700E+24 0.0 103.0 CH2_Rh +H_Rh >CH3_Rh +_Rh_ 3.700E+21 0.0 44.0 ****** CH2_Rh +_Rh_ >CH_Rh +H_Rh 3.700E+24 0.0 100.0 CH_Rh +H_Rh >CH2_Rh +_Rh_ 3.700E+24 0.0 68.0 ****** CH_Rh +_Rh_ >C_Rh +H_Rh 3.700E+21 0.0 21.0 C_Rh +H_Rh >CH_Rh +_Rh_ 3.700E+21 0.0 172.8 *********************************************************************** CH4_Rh +O_Rh >CH3_Rh +OH_Rh 1.700E+24 0.0 80.34 CH3_Rh +OH_Rh >CH4_Rh +O_Rh 3.700E+21 0.0 24.27 ****** CH3_Rh +O_Rh >CH2_Rh +OH_Rh 3.700E+24 0.0 120.31 CH2_Rh +OH_Rh >CH3_Rh +O_Rh 3.700E+21 0.0 15.06 ****** CH2_Rh +O_Rh >CH_Rh +OH_Rh 3.700E+24 0.0 114.5 CH_Rh +OH_Rh >CH2_Rh +O_Rh 3.700E+21 0.0 36.82 ****** CH_Rh +O_Rh >C_Rh +OH_Rh 3.700E+21 0.0 30.13 C_Rh +OH_Rh >CH_Rh +O_Rh 3.700E+21 0.0 136. *********************************************************************** CO_Rh +H_Rh >C_Rh +OH_Rh 3.700E+21 0.0 142.76 C_Rh +OH_Rh >CO_Rh +H_Rh 3.700E+20 0.0 25.54 *********************************************************************** END ********************* ********************* *********************************************************************** **** * **** GLOBAL FUNCTION * **** * **** has to be applied inside of tag MECHANISM separately from * **** detailed mechanism file * **** * *********************************************************************** C16H34 + 16 _Rh_ > 2 CH3_Rh + 14 CH2_Rh A/SIunits = 1138 Ea/kJ_mol = 71 beta = 0.2 C16H34 = 0.495 _Rh_ = 0.9